CID 816702

116170-84-4

Structural Information

Molecular Formula
C9H9NO2S2
SMILES
CCOC(=O)C1=CC(=C(S1)SC)C#N
InChI
InChI=1S/C9H9NO2S2/c1-3-12-8(11)7-4-6(5-10)9(13-2)14-7/h4H,3H2,1-2H3
InChIKey
UOHGLSFLWKHJKB-UHFFFAOYSA-N
Compound name
ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

227.00748 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.01476 155.0
[M+Na]+ 249.99670 166.6
[M-H]- 226.00020 160.0
[M+NH4]+ 245.04130 174.3
[M+K]+ 265.97064 163.7
[M+H-H2O]+ 210.00474 143.5
[M+HCOO]- 272.00568 165.9
[M+CH3COO]- 286.02133 198.3
[M+Na-2H]- 247.98215 153.3
[M]+ 227.00693 155.7
[M]- 227.00803 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe